CID 6480690

Chembl425017

Structural Information

Molecular Formula
C21H14F3NO4
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(O2)C3=CC=C(C=C3)C(F)(F)F)/C(=O)O
InChI
InChI=1S/C21H14F3NO4/c22-21(23,24)15-8-6-13(7-9-15)18-11-10-16(29-18)12-17(20(27)28)25-19(26)14-4-2-1-3-5-14/h1-12H,(H,25,26)(H,27,28)/b17-12-
InChIKey
BPNOXPPXIRQADF-ATVHPVEESA-N
Compound name
(Z)-2-benzamido-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

401.0875 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.09478 190.5
[M+Na]+ 424.07672 196.1
[M-H]- 400.08022 195.9
[M+NH4]+ 419.12132 199.9
[M+K]+ 440.05066 192.0
[M+H-H2O]+ 384.08476 180.0
[M+HCOO]- 446.08570 206.8
[M+CH3COO]- 460.10135 218.8
[M+Na-2H]- 422.06217 189.9
[M]+ 401.08695 186.9
[M]- 401.08805 186.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe